Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130004 ◽

2021 ◽

Vol 1232 ◽

pp. 130004

Author(s):

Nadeem Abad ◽

Hamdi Hamid Sallam ◽

Fares Hezam Al-Ostoot ◽

Hussien Ahmed Khamees ◽

Sultan A. Al-horaibi ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Cancer Drug ◽

Anti Cancer

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Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, molecular docking studies and DFT calculations, and antioxidant activity of 2-oxo-1,2-dihydroquinoline-4-carboxylate derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.03.103 ◽

2019 ◽

Vol 1188 ◽

pp. 255-268 ◽

Cited By ~ 11

Author(s):

Yassir Filali Baba ◽

Yusuf Sert ◽

Youssef Kandri Rodi ◽

Sonia Hayani ◽

Joel T. Mague ◽

...

Keyword(s):

Crystal Structure ◽

Antioxidant Activity ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of NAMPT

Chemical Data Collections ◽

10.1016/j.cdc.2019.100262 ◽

2019 ◽

Vol 23 ◽

pp. 100262

Author(s):

M. Venkateshan ◽

R. Vishnu Priya ◽

M. Muthu ◽

J. Suresh ◽

R. Ranjith Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Pyridine Derivatives ◽

Molecular Docking Studies ◽

Potential Inhibitors

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New Tetrazoles compounds Incorporating Galactose moiety: synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, molecular docking studies, DFT calculations and anti-corrosion property anticipation

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131300 ◽

2021 ◽

pp. 131300

Author(s):

Riham Sghyar ◽

Yusuf Sert ◽

Brahim El Ibrahimi ◽

Oussama Moussaoui ◽

El Mestafa EL Hadrami ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Corrosion Property ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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New alkyl (cyclohexyl) 2-oxo-1-(prop‑2-yn-1-yl)-1, 2-dihydroquinoline-4-carboxylates: Synthesis, crystal structure, spectroscopic characterization, hirshfeld surface analysis, molecular docking studies and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129520 ◽

2021 ◽

Vol 1227 ◽

pp. 129520

Author(s):

Sonia Hayani ◽

Yusuf Sert ◽

Yassir Filali Baba ◽

Fouad Benhiba ◽

Fouad Ouazzani Chahdi ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128800 ◽

2020 ◽

Vol 1221 ◽

pp. 128800 ◽

Cited By ~ 2

Author(s):

Khalid Karrouchi ◽

Saad Fettach ◽

Mukesh M. Jotani ◽

Abir Sagaama ◽

Smaail Radi ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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A new complex of Zinc (II) with sulfamethoxazole ligand: Synthesis, crystal structure, Hirshfeld surface analysis, thermal properties, DFT calculations and antibacterial/antifungal activities

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130903 ◽

2021 ◽

pp. 130903

Author(s):

Imane Habila ◽

Mouna Saoudi ◽

Fadila Berrah ◽

Belkacem Benmerad ◽

Mhamed Boudraa ◽

...

Keyword(s):

Crystal Structure ◽

Thermal Properties ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Antifungal Activities ◽

Ligand Synthesis

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Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N’-[(E)-thiophen-2-ylmethylidene]benzohydrazide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127654 ◽

2020 ◽

Vol 1205 ◽

pp. 127654 ◽

Cited By ~ 7

Author(s):

Mustafa R. Albayati ◽

Sevgi Kansız ◽

Necmi Dege ◽

Savaş Kaya ◽

Riadh Marzouki ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Synthesis, Characterization, Crystal structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester: Hirshfeld surface analysis and DFT calculations

Egyptian Journal of Chemistry ◽

10.21608/ejchem.2021.88473.4256 ◽

2021 ◽

Vol 0 (0) ◽

pp. 0-0

Author(s):

D. Parthasarathi ◽

M. Syed Ali Padusha ◽

S. Suganya ◽

P. Kumaradhas ◽

Ayyiliath M. Sajith ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Dicarboxylic Acid ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Diethyl Ester

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Synthesis, crystal structure, hirshfeld surface analysis, DFT computations and molecular dynamics study of 2-(benzyloxy)-3-phenylquinoxaline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128727 ◽

2020 ◽

Vol 1221 ◽

pp. 128727 ◽

Cited By ~ 2

Author(s):

Nadeem Abad ◽

Hassane Lgaz ◽

Zeliha Atioglu ◽

Mehmet Akkurt ◽

Joel T. Mague ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Dft Computations

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Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies on benzohydrazide derivatives as potential inhibitors of prostate cancer

Chemical Data Collections ◽

10.1016/j.cdc.2020.100350 ◽

2020 ◽

Vol 26 ◽

pp. 100350

Author(s):

H.A. Arjun ◽

Ravi Kumar Rajan ◽

R. Elancheran ◽

M. Ramanathan ◽

Atanu Bhattacharjee ◽

...

Keyword(s):

Crystal Structure ◽

Prostate Cancer ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies ◽

Potential Inhibitors

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